(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine

C28H28FN7O2 — CID 170688179

IUPAC(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2c(F)cnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C28H28FN7O2/c1-17-16-37-13-11-35(17)23-14-20(18-5-8-30-28-19(18)6-9-31-28)25-21(29)15-32-26(27(25)34-23)22-7-10-33-36(22)24-4-2-3-12-38-24/h5-10,14-15,17,24H,2-4,11-13,16H2,1H3,(H,30,31)/t17-,24?/m1/s1
InChIKeyHGAHRPHLTJRUBW-BPNWFJGMSA-N
MW513.58 g/mol
LogP5.10
Rot. Bonds4

About (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine

(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine (PubChem CID 170688179) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
PubChem CID170688179
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2c(F)cnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=1S/C28H28FN7O2/c1-17-16-37-13-11-35(17)23-14-20(18-5-8-30-28-19(18)6-9-31-28)25-21(29)15-32-26(27(25)34-23)22-7-10-33-36(22)24-4-2-3-12-38-24/h5-10,14-15,17,24H,2-4,11-13,16H2,1H3,(H,30,31)/t17-,24?/m1/s1
InChIKeyHGAHRPHLTJRUBW-BPNWFJGMSA-N
XLogP5.10
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine (CID 170688179) is (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)c2c(F)cnc(-c3ccnn3C3CCCCO3)c2n1.
What is the InChIKey of (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine?
The InChIKey is HGAHRPHLTJRUBW-BPNWFJGMSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-17-16-37-13-11-35(17)23-14-20(18-5-8-30-28-19(18)6-9-31-28)25-21(29)15-32-26(27(25)34-23)22-7-10-33-36(22)24-4-2-3-12-38-24/h5-10,14-15,17,24H,2-4,11-13,16H2,1H3,(H,30,31)/t17-,24?/m1/s1.
What are the key properties of (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine?
(3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine has a molecular weight of 513.58 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-fluoro-8-[2-(oxan-2-yl)pyrazol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 170688179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).